propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H29ClN2O4S — CID 3431876

About propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3431876) has the molecular formula C32H29ClN2O4S and a molecular weight of 573.11 g/mol. Its IUPAC name is propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3431876
• Molecular Formula: C32H29ClN2O4S
• Molecular Weight: 573.11 g/mol
• Exact Mass: 572.15
• IUPAC Name: propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)n2c(sc(=Cc3ccc(OCc4ccc(C)cc4)cc3)c2=O)=N1
• InChI: InChI=1S/C32H29ClN2O4S/c1-19(2)39-31(37)28-21(4)34-32-35(29(28)25-7-5-6-8-26(25)33)30(36)27(40-32)17-22-13-15-24(16-14-22)38-18-23-11-9-20(3)10-12-23/h5-17,19,29H,18H2,1-4H3
• InChIKey: ILJGFJXOKYQVEK-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.11
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3431876) is propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)n2c(sc(=Cc3ccc(OCc4ccc(C)cc4)cc3)c2=O)=N1.

What is the InChIKey of propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is ILJGFJXOKYQVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN2O4S/c1-19(2)39-31(37)28-21(4)34-32-35(29(28)25-7-5-6-8-26(25)33)30(36)27(40-32)17-22-13-15-24(16-14-22)38-18-23-11-9-20(3)10-12-23/h5-17,19,29H,18H2,1-4H3.

What are the key properties of propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.11 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(2-chlorophenyl)-7-methyl-2-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3431876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).